CAS 1885-29-6|CAS 619-45-4|2-Aminobenzonitrile|benzonitrile, 2-amino-|2-aminobenzonitrile|ANTHRANILONITRILE|邻氨基苯腈|2-Cyanoaniline|2-Aminobenzonitrile|Anthranilonitrile|2-氨基苯甲腈|2-氰基苯胺|Me...

General Information

Structure

Molecular Formula

C₇H₆N₂

Molecular Mass

118.13594

Exact Mass

118.0530982

Charge

InChI

InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2

InChIKey

HLCPWBZNUKCSBN-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccccc1N

Isomeric Smiles

c1ccc(c(c1)C#N)N

Calculated Properties

JChem

Molar Refractivity

36.48

Polarizability

13.302024

Polar Surface Area

49.81

Rotatable Bonds

Lipinski's Rule of Five

true

H Acceptors

H Donor

LogD (pH = 5.5)

1.0000793

LogD (pH = 7.4)

1.0004119

Log P

1.000416

Data Source

Names and Identifiers

Synonyms

2-AminobenzonitrileANTHRANILONITRILE2-氨基苯甲腈2-氰基苯胺2-Aminobenzonitrile2-CyanoanilineAnthranilonitrile邻氨基苯腈Methyl p-AminobenzoateMethyl Aniline-4-carboxylate4-Aminobenzoic Acid Methyl Ester4-Aminobenzenecarboxylic Acid Methyl EsterMethyl 4-Aminophenylcarboxylatep-Aminobenzoic Acid Methyl Ester4-(Methoxycarbonyl)anilineNSC 3783p-Carbomethoxyaniline4-(Carbomethoxy)aniline4-Aminobenzoic Acid Methyl EsterMethyl 4-Aminobenzoatep-(Methoxycarbonyl)anilineo-Aminobenzonitrile

IUPAC Traditional name

benzonitrile, 2-amino-

IUPAC name

2-aminobenzonitrile

Names and Identifiers

Registration numbers

CAS Number

1885-29-6619-45-4

MDL Number

MFCD00007631

PubChem SID

1609783692484599824891392

PubChem CID

72913

EC Number

217-549-9

Beilstein Number

907187

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05211951

MP Biomedicals Rare Chemical collection

Sigma Aldrich

A89901

Packaging
25, 100 g in glass bottle

TRC

A591505

Protected 4-Aminobenzoic Acid (A591500). Widely distributed in nature as a B complex factor. Baker’s yeast contains 5 to 6 ppm, brewer’s yeast from 10 to 100 ppm. Occurs free and in ester form.

Molecule Details

References

PubChem Literature

From Data Sources

• Robbins, M.L., et al.: J. Immunol., 64, 431 (1950)

• Roshick, C., et al.: J. Biol. Chem., 275, 38111 (1950)

• He, J., et al.: Chem. Biol., 10, 1225 (1950)

• Jiang, W., et al.: Science, 316, 1188 (1950)

• Zocher, G., et al.: J. Mol. Biol., 373, 65 (2007)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC Traditional name

benzonitrile, 2-amino-

IUPAC name

2-aminobenzonitrile

Registration numbers

CAS Number

1885-29-6619-45-4

MDL Number

MFCD00007631

PubChem SID

1609783692484599824891392

PubChem CID

EC Number

Beilstein Number

Molecule Details

MP Biomedicals Rare Chemical collection

Sigma Aldrich

A89901

Packaging
25, 100 g in glass bottle

TRC

A591505

Protected 4-Aminobenzoic Acid (A591500). Widely distributed in nature as a B complex factor. Baker’s yeast contains 5 to 6 ppm, brewer’s yeast from 10 to 100 ppm. Occurs free and in ester form.

References

PubChem Literature

From Data Sources

• Robbins, M.L., et al.: J. Immunol., 64, 431 (1950)

• Roshick, C., et al.: J. Biol. Chem., 275, 38111 (1950)

• He, J., et al.: Chem. Biol., 10, 1225 (1950)

• Jiang, W., et al.: Science, 316, 1188 (1950)

• Zocher, G., et al.: J. Mol. Biol., 373, 65 (2007)

Bioactivity

PubChem BioAssay

Properties

Molecule

ID:15062